Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:35 UTC
HMDB IDHMDB0014369
Secondary Accession Numbers
  • HMDB14369
Metabolite Identification
Common NameIndinavir
DescriptionIndinavir, also known as compound J or indinavir sulfate, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Indinavir is a very strong basic compound (based on its pKa). This enhances its solubility and oral bioavailability, making it easier for users to intake.
Structure
Data?1582753170
Synonyms
ValueSource
(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamideChEBI
Compound JHMDB
Indinavir sulfateHMDB
Indinavir sulphateHMDB
Sulfate, indinavirHMDB
CrixivanHMDB
Indinavir, sulfate (1:1)HMDB
Chemical FormulaC36H47N5O4
Average Molecular Weight613.7895
Monoisotopic Molecular Weight613.362805017
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Traditional Nameindinavir
CAS Registry Number150378-17-9
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
InChI Identifier
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
InChI KeyCBVCZFGXHXORBI-PXQQMZJSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Indane
  • Piperazine-2-carboxamide
  • N-alkylpiperazine
  • Aralkylamine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Fatty amide
  • N-acyl-amine
  • Piperazine
  • Pyridine
  • Benzenoid
  • Fatty acyl
  • Heteroaromatic compound
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Carboxamide group
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point167.5 - 168 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.048 g/LNot Available
LogP2.9Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP3.26ALOGPS
logP2.81ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.19ChemAxon
pKa (Strongest Basic)7.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.03 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity175.89 m³·mol⁻¹ChemAxon
Polarizability68.63 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+238.74131661259
DarkChem[M-H]-232.19131661259
DeepCCS[M-2H]-269.60530932474
DeepCCS[M+Na]+243.49130932474
AllCCS[M+H]+247.932859911
AllCCS[M+H-H2O]+247.032859911
AllCCS[M+NH4]+248.732859911
AllCCS[M+Na]+249.032859911
AllCCS[M-H]-227.732859911
AllCCS[M+Na-2H]-230.732859911
AllCCS[M+HCOO]-234.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IndinavirCC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C124754.2Standard polar33892256
IndinavirCC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C123204.0Standard non polar33892256
IndinavirCC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C124900.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Indinavir,1TMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)O[Si](C)(C)C4673.2Semi standard non polar33892256
Indinavir,1TMS,isomer #2CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C4660.0Semi standard non polar33892256
Indinavir,1TMS,isomer #3CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C4662.6Semi standard non polar33892256
Indinavir,1TMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C4486.8Semi standard non polar33892256
Indinavir,2TMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4625.3Semi standard non polar33892256
Indinavir,2TMS,isomer #2CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)O[Si](C)(C)C)[Si](C)(C)C4655.9Semi standard non polar33892256
Indinavir,2TMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)O[Si](C)(C)C4470.8Semi standard non polar33892256
Indinavir,2TMS,isomer #4CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C4618.8Semi standard non polar33892256
Indinavir,2TMS,isomer #5CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C4498.3Semi standard non polar33892256
Indinavir,2TMS,isomer #6CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)[Si](C)(C)C4478.2Semi standard non polar33892256
Indinavir,3TMS,isomer #1CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C4619.2Semi standard non polar33892256
Indinavir,3TMS,isomer #1CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C4041.6Standard non polar33892256
Indinavir,3TMS,isomer #1CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C5645.2Standard polar33892256
Indinavir,3TMS,isomer #2CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4492.4Semi standard non polar33892256
Indinavir,3TMS,isomer #2CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3903.2Standard non polar33892256
Indinavir,3TMS,isomer #2CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C5622.0Standard polar33892256
Indinavir,3TMS,isomer #3CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C4498.5Semi standard non polar33892256
Indinavir,3TMS,isomer #3CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C4043.7Standard non polar33892256
Indinavir,3TMS,isomer #3CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C5608.4Standard polar33892256
Indinavir,3TMS,isomer #4CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4493.8Semi standard non polar33892256
Indinavir,3TMS,isomer #4CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4052.8Standard non polar33892256
Indinavir,3TMS,isomer #4CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5636.6Standard polar33892256
Indinavir,1TBDMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)O[Si](C)(C)C(C)(C)C4868.6Semi standard non polar33892256
Indinavir,1TBDMS,isomer #2CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C(C)(C)C4863.4Semi standard non polar33892256
Indinavir,1TBDMS,isomer #3CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C(C)(C)C4873.2Semi standard non polar33892256
Indinavir,1TBDMS,isomer #4CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C(C)(C)C4686.3Semi standard non polar33892256
Indinavir,2TBDMS,isomer #1CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5004.0Semi standard non polar33892256
Indinavir,2TBDMS,isomer #2CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5062.0Semi standard non polar33892256
Indinavir,2TBDMS,isomer #3CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4864.1Semi standard non polar33892256
Indinavir,2TBDMS,isomer #4CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5020.3Semi standard non polar33892256
Indinavir,2TBDMS,isomer #5CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4880.8Semi standard non polar33892256
Indinavir,2TBDMS,isomer #6CC(C)(C)N(C(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N([C@H]1C2=CC=CC=C2C[C@H]1O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4896.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1211090000-aee08bb3c9ef87a0acf42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (1 TMS) - 70eV, Positivesplash10-000i-3211092000-36b8e404b5cfe0ac046b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indinavir GC-MS ("Indinavir,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-11-02Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 60V, Negative-QTOFsplash10-00kf-5900000000-0ccde61bfe633bf9451a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 60V, Positive-QTOFsplash10-0002-9300000000-b8a90d62e5fed6f010ab2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 75V, Positive-QTOFsplash10-0002-9200000000-27e0f7f91790fbd4fba92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 45V, Negative-QTOFsplash10-004l-3950000000-0da0cd39287fa3f11e462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 75V, Negative-QTOFsplash10-014l-8900000000-2222fc0b57bf628a03cf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 35V, Negative-QTOFsplash10-03di-0000109000-58ad472b2914d6e755ba2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 90V, Positive-QTOFsplash10-0002-9200000000-ce36907c20d23c96c4152021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 90V, Negative-QTOFsplash10-014l-9600000000-81e67c4b27f0ec9d70f72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 30V, Positive-QTOFsplash10-00di-0213900000-a6efc60b906ca1c12d1f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 45V, Positive-QTOFsplash10-0002-9410100000-c905e03c6f9b929c5f7b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 15V, Positive-QTOFsplash10-03di-0000109000-1232ce30958e8ec764852021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 35V, Positive-QTOFsplash10-03di-0011739000-d99e4e3b567e9ebd21d12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 45V, Positive-QTOFsplash10-004l-3950000000-e8ddc2d6e01d42b3005a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 15V, Negative-QTOFsplash10-03di-0000219000-d790b02b06a38e0bd5022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 30V, Negative-QTOFsplash10-004i-0290200000-a45f58b59fdb090392642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indinavir 60V, Positive-QTOFsplash10-00kf-5900000000-a2901f5541de67cf346d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 10V, Positive-QTOFsplash10-0002-0000191000-769ef981dca95f303b4d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 20V, Positive-QTOFsplash10-0002-0201790000-70d717f0a93dda0c57222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 40V, Positive-QTOFsplash10-000j-1809500000-38c1220bd9037cd119912016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 10V, Negative-QTOFsplash10-03di-1010169000-5221ba3b3cbe578efdfd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 20V, Negative-QTOFsplash10-024l-5150292000-e6d8250795737b1ed8d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 40V, Negative-QTOFsplash10-00di-9311000000-e977c5c7c05bce6c0fb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 10V, Positive-QTOFsplash10-03di-0200369000-adb46447701b0d6d8f7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 20V, Positive-QTOFsplash10-01qd-4915685000-bd025d6d8af5c6bee0412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indinavir 40V, Positive-QTOFsplash10-00l7-7924730000-19dfda4e7fb3754674ce2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00224 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00224 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00224
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4515036
KEGG Compound IDC07051
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIndinavir
METLIN IDNot Available
PubChem Compound5362440
PDB IDMK1
ChEBI ID44032
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 12 proteins in total.

Enzymes

General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
  3. Ekins S, Bravi G, Wikel JH, Wrighton SA: Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J Pharmacol Exp Ther. 1999 Oct;291(1):424-33. [PubMed:10490933 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:
SLCO1B1
Uniprot ID:
Q9Y6L6
Molecular weight:
76448.0
References
  1. Tirona RG, Leake BF, Wolkoff AW, Kim RB: Human organic anion transporting polypeptide-C (SLC21A6) is a major determinant of rifampin-mediated pregnane X receptor activation. J Pharmacol Exp Ther. 2003 Jan;304(1):223-8. [PubMed:12490595 ]
General function:
Involved in ATP binding
Specific function:
Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:
ABCC2
Uniprot ID:
Q92887
Molecular weight:
174205.6
References
  1. Huisman MT, Smit JW, Crommentuyn KM, Zelcer N, Wiltshire HR, Beijnen JH, Schinkel AH: Multidrug resistance protein 2 (MRP2) transports HIV protease inhibitors, and transport can be enhanced by other drugs. AIDS. 2002 Nov 22;16(17):2295-301. [PubMed:12441801 ]
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Olson DP, Scadden DT, D'Aquila RT, De Pasquale MP: The protease inhibitor ritonavir inhibits the functional activity of the multidrug resistance related-protein 1 (MRP-1). AIDS. 2002 Sep 6;16(13):1743-7. [PubMed:12218384 ]
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Perloff MD, von Moltke LL, Fahey JM, Daily JP, Greenblatt DJ: Induction of P-glycoprotein expression by HIV protease inhibitors in cell culture. AIDS. 2000 Jun 16;14(9):1287-9. [PubMed:10894301 ]
  2. Choo EF, Leake B, Wandel C, Imamura H, Wood AJ, Wilkinson GR, Kim RB: Pharmacological inhibition of P-glycoprotein transport enhances the distribution of HIV-1 protease inhibitors into brain and testes. Drug Metab Dispos. 2000 Jun;28(6):655-60. [PubMed:10820137 ]
  3. Polli JW, Wring SA, Humphreys JE, Huang L, Morgan JB, Webster LO, Serabjit-Singh CS: Rational use of in vitro P-glycoprotein assays in drug discovery. J Pharmacol Exp Ther. 2001 Nov;299(2):620-8. [PubMed:11602674 ]
  4. Yamazaki M, Neway WE, Ohe T, Chen I, Rowe JF, Hochman JH, Chiba M, Lin JH: In vitro substrate identification studies for p-glycoprotein-mediated transport: species difference and predictability of in vivo results. J Pharmacol Exp Ther. 2001 Mar;296(3):723-35. [PubMed:11181899 ]
  5. Kim RB, Fromm MF, Wandel C, Leake B, Wood AJ, Roden DM, Wilkinson GR: The drug transporter P-glycoprotein limits oral absorption and brain entry of HIV-1 protease inhibitors. J Clin Invest. 1998 Jan 15;101(2):289-94. [PubMed:9435299 ]
  6. Hochman JH, Chiba M, Nishime J, Yamazaki M, Lin JH: Influence of P-glycoprotein on the transport and metabolism of indinavir in Caco-2 cells expressing cytochrome P-450 3A4. J Pharmacol Exp Ther. 2000 Jan;292(1):310-8. [PubMed:10604964 ]
General function:
Involved in ion transmembrane transporter activity
Specific function:
Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:
SLC22A1
Uniprot ID:
O15245
Molecular weight:
61187.4
References
  1. Zhang L, Gorset W, Washington CB, Blaschke TF, Kroetz DL, Giacomini KM: Interactions of HIV protease inhibitors with a human organic cation transporter in a mammalian expression system. Drug Metab Dispos. 2000 Mar;28(3):329-34. [PubMed:10681378 ]
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:
SLCO1A2
Uniprot ID:
P46721
Molecular weight:
74144.1
References
  1. Cvetkovic M, Leake B, Fromm MF, Wilkinson GR, Kim RB: OATP and P-glycoprotein transporters mediate the cellular uptake and excretion of fexofenadine. Drug Metab Dispos. 1999 Aug;27(8):866-71. [PubMed:10421612 ]

Only showing the first 10 proteins. There are 12 proteins in total.